3-butan-2-yl-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,4-diazepane

C17H35N3 — CID 64948958

IUPAC3-butan-2-yl-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,4-diazepane
SMILESCCC(C)C1CN(CC2CCN(C(C)C)C2)CCCN1
InChIInChI=1S/C17H35N3/c1-5-15(4)17-13-19(9-6-8-18-17)11-16-7-10-20(12-16)14(2)3/h14-18H,5-13H2,1-4H3
InChIKeyVFWWJQAFVIRVKE-UHFFFAOYSA-N
MW281.49 g/mol
LogP2.43
Rot. Bonds5

About 3-butan-2-yl-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,4-diazepane

3-butan-2-yl-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,4-diazepane (PubChem CID 64948958) has the molecular formula C17H35N3 and a molecular weight of 281.49 g/mol. Its IUPAC name is 3-butan-2-yl-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3-butan-2-yl-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,4-diazepane
PubChem CID64948958
Molecular FormulaC17H35N3
Molecular Weight281.49 g/mol
Exact Mass281.28
IUPAC Name3-butan-2-yl-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,4-diazepane
SMILESCCC(C)C1CN(CC2CCN(C(C)C)C2)CCCN1
InChIInChI=1S/C17H35N3/c1-5-15(4)17-13-19(9-6-8-18-17)11-16-7-10-20(12-16)14(2)3/h14-18H,5-13H2,1-4H3
InChIKeyVFWWJQAFVIRVKE-UHFFFAOYSA-N
XLogP2.43
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.49
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,4-diazepane?
The IUPAC name of 3-butan-2-yl-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,4-diazepane (CID 64948958) is 3-butan-2-yl-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,4-diazepane.
What is the SMILES notation for 3-butan-2-yl-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,4-diazepane?
The canonical SMILES for 3-butan-2-yl-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,4-diazepane is CCC(C)C1CN(CC2CCN(C(C)C)C2)CCCN1.
What is the InChIKey of 3-butan-2-yl-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,4-diazepane?
The InChIKey is VFWWJQAFVIRVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3/c1-5-15(4)17-13-19(9-6-8-18-17)11-16-7-10-20(12-16)14(2)3/h14-18H,5-13H2,1-4H3.
What are the key properties of 3-butan-2-yl-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,4-diazepane?
3-butan-2-yl-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,4-diazepane has a molecular weight of 281.49 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,4-diazepane is sourced from PubChem (CID 64948958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).